[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride

C15H21ClN2O2 — CID 67853027

IUPAC[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1cccc2c1[C@@H]1CCN[C@@H]1CC2.Cl
InChIInChI=1S/C15H20N2O2.ClH/c1-17(2)15(18)19-13-5-3-4-10-6-7-12-11(14(10)13)8-9-16-12;/h3-5,11-12,16H,6-9H2,1-2H3;1H/t11-,12-;/m1./s1
InChIKeyCMAGDQUPFXAXLA-MNMPKAIFSA-N
MW296.80 g/mol
LogP2.56
Rot. Bonds1

About [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride

[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 67853027) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
PubChem CID67853027
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1cccc2c1[C@@H]1CCN[C@@H]1CC2.Cl
InChIInChI=1S/C15H20N2O2.ClH/c1-17(2)15(18)19-13-5-3-4-10-6-7-12-11(14(10)13)8-9-16-12;/h3-5,11-12,16H,6-9H2,1-2H3;1H/t11-,12-;/m1./s1
InChIKeyCMAGDQUPFXAXLA-MNMPKAIFSA-N
XLogP2.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride (CID 67853027) is [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride is CN(C)C(=O)Oc1cccc2c1[C@@H]1CCN[C@@H]1CC2.Cl.
What is the InChIKey of [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is CMAGDQUPFXAXLA-MNMPKAIFSA-N. The full InChI is InChI=1S/C15H20N2O2.ClH/c1-17(2)15(18)19-13-5-3-4-10-6-7-12-11(14(10)13)8-9-16-12;/h3-5,11-12,16H,6-9H2,1-2H3;1H/t11-,12-;/m1./s1.
What are the key properties of [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride?
[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 296.80 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 67853027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).